3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid;2-(4-fluorophenoxy)-6-methylbenzonitrile

C44H28F6N2O6S — CID 90743165

About 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid;2-(4-fluorophenoxy)-6-methylbenzonitrile

3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid;2-(4-fluorophenoxy)-6-methylbenzonitrile (PubChem CID 90743165) has the molecular formula C44H28F6N2O6S and a molecular weight of 826.77 g/mol. Its IUPAC name is 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid;2-(4-fluorophenoxy)-6-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid;2-(4-fluorophenoxy)-6-methylbenzonitrile
• PubChem CID: 90743165
• Molecular Formula: C44H28F6N2O6S
• Molecular Weight: 826.77 g/mol
• Exact Mass: 826.16
• IUPAC Name: 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid;2-(4-fluorophenoxy)-6-methylbenzonitrile
• SMILES: Cc1ccc(-c2cccc(Oc3ccc(C(=C(F)F)C(F)(F)F)cc3)c2C#N)cc1C(=O)c1cccc(S(=O)(=O)O)c1.Cc1cccc(Oc2ccc(F)cc2)c1C#N
• InChI: InChI=1S/C30H18F5NO5S.C14H10FNO/c1-17-8-9-19(15-24(17)28(37)20-4-2-5-22(14-20)42(38,39)40)23-6-3-7-26(25(23)16-36)41-21-12-10-18(11-13-21)27(29(31)32)30(33,34)35;1-10-3-2-4-14(13(10)9-16)17-12-7-5-11(15)6-8-12/h2-15H,1H3,(H,38,39,40);2-8H,1H3
• InChIKey: IQOUNKGEEPUMAD-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 137.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.77
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid;2-(4-fluorophenoxy)-6-methylbenzonitrile?

The IUPAC name of 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid;2-(4-fluorophenoxy)-6-methylbenzonitrile (CID 90743165) is 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid;2-(4-fluorophenoxy)-6-methylbenzonitrile.

What is the SMILES notation for 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid;2-(4-fluorophenoxy)-6-methylbenzonitrile?

The canonical SMILES for 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid;2-(4-fluorophenoxy)-6-methylbenzonitrile is Cc1ccc(-c2cccc(Oc3ccc(C(=C(F)F)C(F)(F)F)cc3)c2C#N)cc1C(=O)c1cccc(S(=O)(=O)O)c1.Cc1cccc(Oc2ccc(F)cc2)c1C#N.

What is the InChIKey of 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid;2-(4-fluorophenoxy)-6-methylbenzonitrile?

The InChIKey is IQOUNKGEEPUMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F5NO5S.C14H10FNO/c1-17-8-9-19(15-24(17)28(37)20-4-2-5-22(14-20)42(38,39)40)23-6-3-7-26(25(23)16-36)41-21-12-10-18(11-13-21)27(29(31)32)30(33,34)35;1-10-3-2-4-14(13(10)9-16)17-12-7-5-11(15)6-8-12/h2-15H,1H3,(H,38,39,40);2-8H,1H3.

What are the key properties of 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid;2-(4-fluorophenoxy)-6-methylbenzonitrile?

3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid;2-(4-fluorophenoxy)-6-methylbenzonitrile has a molecular weight of 826.77 g/mol, XLogP of 11.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid;2-(4-fluorophenoxy)-6-methylbenzonitrile is sourced from PubChem (CID 90743165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).